Synthesis, structural evaluation, antioxidant, DNA cleavage, anticancer activities and molecular docking study of metal complexes of 2-amino thiophene derivative

Novel heterocyclic ligand of 2-amino thiophene derivative and metal complexes with manganese, cobalt, nickel, copper and zinc bivalent ions were prepared. Compounds were analyzed through elemental anal-ysis, molar conductance, magnetic moment, FT-IR, UV-Visible, NMR ( 1 H and 13 C), EPR and XRD. The above spectroscopic data confirmed that ligand coordinated to metal through enolate oxygen, nitrogen of azomethine and carbonyl group. EPR data confirmed the geometry of copper complex and evidenced that the metal-ligand bonds are reasonable covalent character. The XRD analysis explained the crystalline character of compounds and fluorescence spectroscopy showed considerable fluorescent properties. In view of biological activities, the antioxidant properties of samples were assayed by scavenging activity of DPPH radical and results to prove greater activity of all the compounds except Cu(II) complex. DNA cleav-age ability of compounds was evaluated using gel electrophoresis method. It revealed that the compounds effectively cleaved the pUC18 plasmid DNA. The anticancer studies of all the compounds were screened against cell lines MCF-7 Human Breast Cancer cells and K-562 Human Leukemia cells using SRB assay. The IC50 values suggested that synthesized compounds are more active towards above cancer cell lines compared with Adriamycin. Highly potent compounds in anticancer activity were studied by molecular docking against receptor CDK2.(c) 2022 Elsevier B.V. All rights reserved.